Information card for entry 4063589

Structure parameters

• Common name: 24-thia-1,4-naphthiporphyrin
• Formula: C53 H38 Cl2 N2 S
• Calculated formula: C53 H38 Cl2 N2 S
• SMILES: s1c2=C(c3ccc(cc3)C)c3nc(=C(c4ccccc4)c4c5c(c(C(=c6nc(C(=c1cc2)c1ccc(cc1)C)cc6)c1ccccc1)cc4)cccc5)cc3.ClCCl
• Title of publication: Conformational Flexibility of 1,4-Naphthiporphyrin Promotes a Palladium-Mediated Contraction of Naphthalene to Isoindene
• Authors of publication: Szyszko, Bartosz; Latos-Grażyński, Lechosław
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4354
• a: 15 ± 0.0003 Å
• b: 12.735 ± 0.0003 Å
• c: 20.756 ± 0.0006 Å
• α: 90°
• β: 91.068 ± 0.001°
• γ: 90°
• Cell volume: 3964.23 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No